N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 331616
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: C(=O)(NCC(CN(C)C)(C)C)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: CN(CC(CNC(=O)c1ccc(cc1)C1CCCNC1)(C)C)C
• InChI: InChI=1S/C19H31N3O/c1-19(2,14-22(3)4)13-21-18(23)16-9-7-15(8-10-16)17-6-5-11-20-12-17/h7-10,17,20H,5-6,11-14H2,1-4H3,(H,21,23)
• InChIKey: AAUNRCGMSAMLAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(piperidin-3-yl)benzamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.130333
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.2684803
• LogD (pH = 7.4): -2.1395946
• Log P: 2.2808602
• 摩尔折射率: 97.0209 cm^3
• 极化性: 37.518436 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.15
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6